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Toon Verstraelen

Showing results (1-10 of 60) with videos related to

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The Journal of Chemical Physics|October 1, 2022
A new framework for frequency-dependent polarizable force fieldsYingXing Cheng, Toon Verstraelen
Scientific Data|February 23, 2022
Zeo-1, a computational data set of zeolite structuresLeonid Komissarov, Toon Verstraelen
The Journal of Chemical Physics|September 6, 2023
The significance of fluctuating charges for molecular polarizability and dispersion coefficientsYingXing Cheng, Toon Verstraelen
Journal of Chemical Information and Modeling|December 10, 2021
Improving the Silicon Interactions of GFN-xTBLeonid Komissarov, Toon Verstraelen
Journal of Cheminformatics|February 17, 2022
GloMPO (Globally Managed Parallel Optimization): a tool for expensive, black-box optimizations, application to ReaxFF reparameterizationsMichael Freitas Gustavo, Toon Verstraelen
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy|November 9, 2007
Effect of temperature on the EPR properties of a rhamnose alkoxy radical: a DFT molecular dynamics studyEwald Pauwels, Toon Verstraelen, Michel Waroquier
Journal of Chemical Information and Modeling|September 16, 2025
STable AutoCorrelation Integral Estimator: Robust and Accurate Transport Properties from Molecular Dynamics SimulationsGözdenur Toraman, Dieter Fauconnier, Toon Verstraelen
The Journal of Chemical Physics|August 7, 2009
The electronegativity equalization method and the split charge equilibration applied to organic systems: parametrization, validation, and comparisonToon Verstraelen, Veronique Van Speybroeck, Michel Waroquier
Journal of Chemical Theory and Computation|April 24, 2023
Sensitivity Analysis for ReaxFF Reparametrization Using the Hilbert-Schmidt Independence CriterionMichael Freitas Gustavo, Matti Hellström, Toon Verstraelen
Journal of Chemical Theory and Computation|February 16, 2022
Modeling Electronic Response Properties with an Explicit-Electron Machine Learning PotentialMaarten Cools-Ceuppens, Joni Dambre, Toon Verstraelen
Pageof 6

Showing results (1-10 of 60) with videos related to

Sort By:
Pageof 6
The Journal of Chemical Physics|October 1, 2022
A new framework for frequency-dependent polarizable force fieldsYingXing Cheng, Toon Verstraelen
Scientific Data|February 23, 2022
Zeo-1, a computational data set of zeolite structuresLeonid Komissarov, Toon Verstraelen
The Journal of Chemical Physics|September 6, 2023
The significance of fluctuating charges for molecular polarizability and dispersion coefficientsYingXing Cheng, Toon Verstraelen
Journal of Chemical Information and Modeling|December 10, 2021
Improving the Silicon Interactions of GFN-xTBLeonid Komissarov, Toon Verstraelen
Journal of Cheminformatics|February 17, 2022
GloMPO (Globally Managed Parallel Optimization): a tool for expensive, black-box optimizations, application to ReaxFF reparameterizationsMichael Freitas Gustavo, Toon Verstraelen
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy|November 9, 2007
Effect of temperature on the EPR properties of a rhamnose alkoxy radical: a DFT molecular dynamics studyEwald Pauwels, Toon Verstraelen, Michel Waroquier
Journal of Chemical Information and Modeling|September 16, 2025
STable AutoCorrelation Integral Estimator: Robust and Accurate Transport Properties from Molecular Dynamics SimulationsGözdenur Toraman, Dieter Fauconnier, Toon Verstraelen
The Journal of Chemical Physics|August 7, 2009
The electronegativity equalization method and the split charge equilibration applied to organic systems: parametrization, validation, and comparisonToon Verstraelen, Veronique Van Speybroeck, Michel Waroquier
Journal of Chemical Theory and Computation|April 24, 2023
Sensitivity Analysis for ReaxFF Reparametrization Using the Hilbert-Schmidt Independence CriterionMichael Freitas Gustavo, Matti Hellström, Toon Verstraelen
Journal of Chemical Theory and Computation|February 16, 2022
Modeling Electronic Response Properties with an Explicit-Electron Machine Learning PotentialMaarten Cools-Ceuppens, Joni Dambre, Toon Verstraelen
Pageof 6